disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate

C88H100ClN21Na2O25 — CID 158142947

IUPACdisodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate
SMILESCC(C)COC(=O)Cl.Cc1cc(O)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(O)cc(-c2ncn(/C=C\c3nnco3)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H27N3O7.C18H19N5O4.C17H21N5O4.C13H11N5O2.C12H11N3O3.C5H9ClO2.CH2O3.2Na.H/c1-14(2)11-29-21(27)31-18-9-16(5)8-17(10-18)20-23-13-25(24-20)7-6-19(26)32-22(28)30-12-15(3)4;1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18;1-9-4-10(6-11(19)5-9)13-14-7-18(17-13)3-2-12-16-15-8-20-12;1-8-4-9(6-10(16)5-8)12-13-7-15(14-12)3-2-11(17)18;1-4(2)3-8-5(6)7;2-1-4-3;;;/h6-10,13-15H,11-12H2,1-5H3;4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23);2-8,19H,1H3;2-7,16H,1H3,(H,17,18);4H,3H2,1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b7-6-;2*5-4-;2*3-2-;;;;;
InChIKeyGZWXBZUXFYXKGL-VYUUOMFLSA-M
MW1933.32 g/mol
LogP7.61
Rot. Bonds29

About disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate

disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate (PubChem CID 158142947) has the molecular formula C88H100ClN21Na2O25 and a molecular weight of 1933.32 g/mol. Its IUPAC name is disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate.

Molecular Properties

Compound Namedisodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate
PubChem CID158142947
Molecular FormulaC88H100ClN21Na2O25
Molecular Weight1933.32 g/mol
Exact Mass1931.67
IUPAC Namedisodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate
SMILESCC(C)COC(=O)Cl.Cc1cc(O)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(O)cc(-c2ncn(/C=C\c3nnco3)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.O=CO[O-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H27N3O7.C18H19N5O4.C17H21N5O4.C13H11N5O2.C12H11N3O3.C5H9ClO2.CH2O3.2Na.H/c1-14(2)11-29-21(27)31-18-9-16(5)8-17(10-18)20-23-13-25(24-20)7-6-19(26)32-22(28)30-12-15(3)4;1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18;1-9-4-10(6-11(19)5-9)13-14-7-18(17-13)3-2-12-16-15-8-20-12;1-8-4-9(6-10(16)5-8)12-13-7-15(14-12)3-2-11(17)18;1-4(2)3-8-5(6)7;2-1-4-3;;;/h6-10,13-15H,11-12H2,1-5H3;4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23);2-8,19H,1H3;2-7,16H,1H3,(H,17,18);4H,3H2,1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b7-6-;2*5-4-;2*3-2-;;;;;
InChIKeyGZWXBZUXFYXKGL-VYUUOMFLSA-M
XLogP7.61
TPSA599.12 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds29
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.32
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate?
The IUPAC name of disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate (CID 158142947) is disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate.
What is the SMILES notation for disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate?
The canonical SMILES for disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate is CC(C)COC(=O)Cl.Cc1cc(O)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(O)cc(-c2ncn(/C=C\c3nnco3)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.O=CO[O-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate?
The InChIKey is GZWXBZUXFYXKGL-VYUUOMFLSA-M. The full InChI is InChI=1S/C22H27N3O7.C18H19N5O4.C17H21N5O4.C13H11N5O2.C12H11N3O3.C5H9ClO2.CH2O3.2Na.H/c1-14(2)11-29-21(27)31-18-9-16(5)8-17(10-18)20-23-13-25(24-20)7-6-19(26)32-22(28)30-12-15(3)4;1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18;1-9-4-10(6-11(19)5-9)13-14-7-18(17-13)3-2-12-16-15-8-20-12;1-8-4-9(6-10(16)5-8)12-13-7-15(14-12)3-2-11(17)18;1-4(2)3-8-5(6)7;2-1-4-3;;;/h6-10,13-15H,11-12H2,1-5H3;4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23);2-8,19H,1H3;2-7,16H,1H3,(H,17,18);4H,3H2,1-2H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/b7-6-;2*5-4-;2*3-2-;;;;;.
What are the key properties of disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate?
disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate has a molecular weight of 1933.32 g/mol, XLogP of 7.61, 29 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;hydride;(Z)-3-[3-(3-hydroxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenol;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate;2-methylpropoxycarbonyl (Z)-3-[3-[3-methyl-5-(2-methylpropoxycarbonyloxy)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;oxido formate is sourced from PubChem (CID 158142947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).